2-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-6-(2,5-dichloropyrimidin-4-yl)-3H-isoindol-1-one

C20H18Cl2N4O2 — CID 129077676

IUPAC2-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-6-(2,5-dichloropyrimidin-4-yl)-3H-isoindol-1-one
SMILESCC(C)(C)c1cc(CN2Cc3ccc(-c4nc(Cl)ncc4Cl)cc3C2=O)no1
InChIInChI=1S/C20H18Cl2N4O2/c1-20(2,3)16-7-13(25-28-16)10-26-9-12-5-4-11(6-14(12)18(26)27)17-15(21)8-23-19(22)24-17/h4-8H,9-10H2,1-3H3
InChIKeyUHEPTBABMKSWTL-UHFFFAOYSA-N
MW417.30 g/mol
LogP4.89
Rot. Bonds3

About 2-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-6-(2,5-dichloropyrimidin-4-yl)-3H-isoindol-1-one

2-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-6-(2,5-dichloropyrimidin-4-yl)-3H-isoindol-1-one (PubChem CID 129077676) has the molecular formula C20H18Cl2N4O2 and a molecular weight of 417.30 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-6-(2,5-dichloropyrimidin-4-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-6-(2,5-dichloropyrimidin-4-yl)-3H-isoindol-1-one
PubChem CID129077676
Molecular FormulaC20H18Cl2N4O2
Molecular Weight417.30 g/mol
Exact Mass416.08
IUPAC Name2-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-6-(2,5-dichloropyrimidin-4-yl)-3H-isoindol-1-one
SMILESCC(C)(C)c1cc(CN2Cc3ccc(-c4nc(Cl)ncc4Cl)cc3C2=O)no1
InChIInChI=1S/C20H18Cl2N4O2/c1-20(2,3)16-7-13(25-28-16)10-26-9-12-5-4-11(6-14(12)18(26)27)17-15(21)8-23-19(22)24-17/h4-8H,9-10H2,1-3H3
InChIKeyUHEPTBABMKSWTL-UHFFFAOYSA-N
XLogP4.89
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-6-(2,5-dichloropyrimidin-4-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-6-(2,5-dichloropyrimidin-4-yl)-3H-isoindol-1-one (CID 129077676) is 2-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-6-(2,5-dichloropyrimidin-4-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-6-(2,5-dichloropyrimidin-4-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-6-(2,5-dichloropyrimidin-4-yl)-3H-isoindol-1-one is CC(C)(C)c1cc(CN2Cc3ccc(-c4nc(Cl)ncc4Cl)cc3C2=O)no1.
What is the InChIKey of 2-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-6-(2,5-dichloropyrimidin-4-yl)-3H-isoindol-1-one?
The InChIKey is UHEPTBABMKSWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O2/c1-20(2,3)16-7-13(25-28-16)10-26-9-12-5-4-11(6-14(12)18(26)27)17-15(21)8-23-19(22)24-17/h4-8H,9-10H2,1-3H3.
What are the key properties of 2-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-6-(2,5-dichloropyrimidin-4-yl)-3H-isoindol-1-one?
2-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-6-(2,5-dichloropyrimidin-4-yl)-3H-isoindol-1-one has a molecular weight of 417.30 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]-6-(2,5-dichloropyrimidin-4-yl)-3H-isoindol-1-one is sourced from PubChem (CID 129077676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).